GENERAL INFO

Title: 000026446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -720.021301359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0781 -0.9559 -0.0023 2.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9859 -89.6445 -87.2194 20.5905 -0.0078 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -720.021302373 Eh
Zero-point correction 0.165754 Eh
Thermal correction to Energy 0.176765 Eh
Thermal correction to Enthalpy 0.177709 Eh
Thermal correction to Gibbs Free Energy 0.128805 Eh
Sum of electronic and zero-point Energies -719.855548 Eh
Sum of electronic and thermal Energies -719.844538 Eh
Sum of electronic and thermal Enthalpies -719.843594 Eh
Sum of electronic and thermal Free Energies -719.892497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 0.9540 0.0023 2.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6719 -89.5908 -87.2194 -20.4945 0.0080 -0.0121

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